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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for ClO2F (Chloryl fluoride)
1A' CS
1910171554
InChI=1S/ClFO2/c2-1(3)4 INChIKey=YVRLYFHVJLYEHM-UHFFFAOYSA-N
LSDA/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
0.3366 |
0.1538 |
0.0000 |
|
0.1611 |
0.0000 |
0.3332 |
F2 |
-1.2343 |
0.8403 |
0.0000 |
|
-1.4866 |
0.0000 |
-0.1406 |
O3 |
0.3366 |
-0.6361 |
1.2376 |
|
0.6651 |
1.2376 |
-0.2750 |
O4 |
0.3366 |
-0.6361 |
-1.2376 |
|
0.6651 |
-1.2376 |
-0.2750 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
O3 |
O4 |
Cl1 |
| 1.7144 |
1.4682 |
1.4682 |
F2 |
1.7144 |
| 2.4859 |
2.4859 |
O3 |
1.4682 |
2.4859 |
| 2.4753 |
O4 |
1.4682 |
2.4859 |
2.4753 |
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Maximum atom distance is 2.4859Å
between atoms F2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Cl1 |
O3 |
102.440 |
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F2 |
Cl1 |
O4 |
102.440 |
O3 |
Cl1 |
O4 |
114.907 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.